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15773-96-3

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Basic Information
CAS No.: 15773-96-3
Name: 6,8-dibromo-2,3-dihydrochromen-4-one
Article Data: 3
Molecular Structure:
Molecular Structure of 15773-96-3 (6,8-dibromo-2,3-dihydrochromen-4-one)
Formula: C9H6Br2O2
Molecular Weight: 305.953
Synonyms: 4-Chromanone,6,8-dibromo- (8CI);6,8-Dibromo-4-chromanone;
Density: 1.959
Boiling Point: 394.7 °C at 760 mmHg
Flash Point: 192.5 °C
PSA: 26.30000
LogP: 3.17680
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Specification

The 6,8-Dibromo-2,3-dihydrochromen-4-one, with the cas registry number 15773-96-3, has the systematic name of 6,8-dibromochroman-4-one. The molecular formula of the chemical is C9H6Br2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.83; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 477.95; (6)ACD/BCF (pH 7.4): 477.95; (7)ACD/KOC (pH 5.5): 2880.77; (8)ACD/KOC (pH 7.4): 2880.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 55.54 cm3; (15)Molar Volume: 156.1 cm3; (16)Polarizability: 22.0×10-24cm3; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.959 g/cm3; (19)Flash Point: 192.5 °C; (20)Enthalpy of Vaporization: 64.48 kJ/mol; (21)Boiling Point: 394.7 °C at 760 mmHg; (22)Vapour Pressure: 1.94E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c(cc(c2c1C(=O)CCO2)Br)Br
(2)InChI: InChI=1/C9H6Br2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
(3)InChIKey: NPVIVRRXGMSKTH-UHFFFAOYAM